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CHEMBRIDGE-ZINC04755629

MMsINC code: MMs00785114

Type: Ionized
Formula: C₂₀H₁₈N₃O₅S-

SMILES:

S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1cc(OCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H19N3O5S/c1-27-15-8-7-14(9-16(15)28-12-13-5-3-2-4-6-13)11-21-23-20-22-19(26)17(29-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.446 g/mol	logS: -5.45588	SlogP: 1.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0284861	Sterimol/B1: 1.969	Sterimol/B2: 3.44542	Sterimol/B3: 3.94303
Sterimol/B4: 8.54399	Sterimol/L: 22.0189

Surface and Volume Properties
Accessible surface: 709.654	Positive charged surface: 400.144	Negative charged surface: 309.509	Volume: 369.875
Hydrophobic surface: 454.814	Hydrophilic surface: 254.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00785113
CHEMBRIDGE-ZINC04755629